[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate

C19H21ClO3S — CID 171718978

IUPAC[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(C)C(CCOS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClO3S/c1-14(2)19(16-6-8-17(20)9-7-16)12-13-23-24(21,22)18-10-4-15(3)5-11-18/h4-11,19H,1,12-13H2,2-3H3
InChIKeyZSZBJNFKJNWYNI-UHFFFAOYSA-N
MW364.89 g/mol
LogP5.10
Rot. Bonds7

About [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate

[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 171718978) has the molecular formula C19H21ClO3S and a molecular weight of 364.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
PubChem CID171718978
Molecular FormulaC19H21ClO3S
Molecular Weight364.89 g/mol
Exact Mass364.09
IUPAC Name[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C(C)C(CCOS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClO3S/c1-14(2)19(16-6-8-17(20)9-7-16)12-13-23-24(21,22)18-10-4-15(3)5-11-18/h4-11,19H,1,12-13H2,2-3H3
InChIKeyZSZBJNFKJNWYNI-UHFFFAOYSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-methyl-3-[(4-methylphenyl)sulfonylamino]pent-4-enyl] 4-methylbenzenesulfonate
CID 146018316
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58273125
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate (CID 171718978) is [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate is C=C(C)C(CCOS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is ZSZBJNFKJNWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3S/c1-14(2)19(16-6-8-17(20)9-7-16)12-13-23-24(21,22)18-10-4-15(3)5-11-18/h4-11,19H,1,12-13H2,2-3H3.
What are the key properties of [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate?
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 364.89 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171718978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).